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Compound Fr14461

CAT: 0013-GTR19270099-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19270099-02Size:5 mg
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Description
Compound Fr14461, with CAS No. 660821-10-3, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr14461 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
660821-10-3
Smiles
NC1=NN=C (SCC2=C (Cl) C=CC=C2F) S1
Molecular Formula
C9H7ClFN3S2
Molecular Weight
275.76
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-{[(2-Chloro-6-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine

5-[(2-Chloro-6-fluorobenzyl)thio]-1,3,4-thiadiazol-2-amine is an aryl sulfide.

CAS Number660821-10-3
PubChem CID728593
IUPAC Name5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
Molecular FormulaC9H7ClFN3S2
Molecular Weight275.8
XLogP3.1
Topological Polar Surface Area105
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity237
SMILES
C1=CC(=C(C(=C1)Cl)CSC2=NN=C(S2)N)F
InChI
InChI=1S/C9H7ClFN3S2/c10-6-2-1-3-7(11)5(6)4-15-9-14-13-8(12)16-9/h1-3H,4H2,(H2,12,13)
InChIKey
TZKGWLRADCGDOZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-{[(2-Chloro-6-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
CAS: 660821-10-3
CID: 728593
Formula: C9H7ClFN3S2
MW: 275.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight275.8
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass274.9753954
Monoisotopic Mass274.9753954
Topological Polar Surface Area105 Ų
Heavy Atom Count16
Formal Charge0
Complexity237
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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